2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile

C13H19N3S — CID 82425110

IUPAC2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile
SMILESN#CCc1cnc(CCN2CCCCCC2)s1
InChIInChI=1S/C13H19N3S/c14-7-5-12-11-15-13(17-12)6-10-16-8-3-1-2-4-9-16/h11H,1-6,8-10H2
InChIKeyPLOKNMRGJWNEEV-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.63
Rot. Bonds4

About 2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile

2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82425110) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile
PubChem CID82425110
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile
SMILESN#CCc1cnc(CCN2CCCCCC2)s1
InChIInChI=1S/C13H19N3S/c14-7-5-12-11-15-13(17-12)6-10-16-8-3-1-2-4-9-16/h11H,1-6,8-10H2
InChIKeyPLOKNMRGJWNEEV-UHFFFAOYSA-N
XLogP2.63
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-piperidin-1-ylethyl)-1,3-thiazol-5-yl]methanamine
CID 115092051
2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
CID 82425098
2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole
CID 82191395
2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile
CID 82437911
2-[2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-4-yl]acetonitrile
CID 82515340
2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
CID 82425036
[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]methanethiol
CID 82425050
N-[[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82425037
2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile
CID 82427753
[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]methanol
CID 82191369
2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82435508
1-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115092014

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile (CID 82425110) is 2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile is N#CCc1cnc(CCN2CCCCCC2)s1.
What is the InChIKey of 2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is PLOKNMRGJWNEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c14-7-5-12-11-15-13(17-12)6-10-16-8-3-1-2-4-9-16/h11H,1-6,8-10H2.
What are the key properties of 2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile?
2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 249.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82425110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).